<div dir="ltr">Suresh, your cell definition seems off to me, (8 atoms, i use 12 atoms for anatase, ) where did you get the cif file? and would you mind posting that?<div>here is something posted in the forum in the past by Paolo:</div><div><a href="http://qe-forge.org/pipermail/pw_forum/2015-November/108374.html">http://qe-forge.org/pipermail/pw_forum/2015-November/108374.html</a><br></div><div><br></div><div><div> &control</div><div> calculation = 'relax'</div><div> restart_mode='from_scratch',</div><div> pseudo_dir = './',</div><div> outdir='./tmp/',</div><div> /</div><div> &system</div><div> ibrav= 6, celldm(1) = 7.19856, celldm(3) = 2.54638,</div><div> nat= 12, ntyp= 2,</div><div> ecutwfc =25.0,</div><div> ecutrho =150.,</div><div> occupations='smearing',degauss=0.01 ,</div><div> nspin=1,</div><div> /</div><div> &electrons</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.4</div><div> conv_thr = 1.0d-9</div><div> /</div><div> &ions</div><div> /</div><div>ATOMIC_SPECIES</div><div> Ti 47.900 Ti12_pbe.van.UPF</div><div> O 15.999 O_pbe.van.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div>Ti 0.0000 0.0000 0.0000</div><div>Ti 0.0000 0.5000 0.2500</div><div>Ti 0.5000 0.5000 0.5000</div><div>Ti 0.5000 1.0000 0.7500</div><div> O 0.0000 0.0000 0.2066</div><div> O 0.0000 0.0000 -0.2066</div><div> O 0.0000 0.5000 0.4566</div><div> O 0.0000 0.5000 0.0434</div><div> O 0.5000 0.5000 0.7066</div><div> O 0.5000 0.5000 0.2934</div><div> O 0.5000 1.0000 0.9566</div><div> O 0.5000 1.0000 0.5434</div><div>K_POINTS {automatic}</div><div>4, 4, 2, 1, 1, 1</div></div><div><br></div><div>its an input with ibrav 6 though, not 7. </div><div><br></div><div>The original thread is here if you care to follow:</div><div><a href="http://qe-forge.org/pipermail/pw_forum/2015-November/108374.html">http://qe-forge.org/pipermail/pw_forum/2015-November/108374.html</a><br></div><div>And please do make use of the search engine here: </div><div><a href="http://www.mail-archive.com/pw_forum@pwscf.org/">http://www.mail-archive.com/pw_forum@pwscf.org/</a><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Fri, Feb 12, 2016 at 8:27 AM Suresh A <<a href="mailto:suresh2007pgp19@gmail.com">suresh2007pgp19@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Dear All,<br></div> I tried to get band strucuture for anatase primitive cell, but the band structure was wrong when compared to previous work. I got the following file using cif2cell program.<br> &CONTROL<br> title = 'TiO2' ,<br> calculation = 'scf',<br> outdir ='/home/suresh/Desktop/prim/tmp/',<br> prefix = 'anatase',<br> pseudo_dir = '/home/suresh/Desktop/prim/',<br> tstress = .true. ,<br> tprnfor = .true. ,<br><br> /<br><br> &SYSTEM<br> ibrav = 0,<br> A = 3.78450<br> nat = 6 ,<br> ntyp = 2 , <br> ecutwfc = 80 ,<br>ecutrho = 500<br> <br> <br><br> /<br><br> &ELECTRONS<br> <br> <br> <br> /<br>CELL_PARAMETERS {alat}<br> 1.000000000000000 0.000000000000000 0.000000000000000 <br> 0.000000000000000 1.000000000000000 0.000000000000000 <br> 0.500000000000000 0.500000000000000 1.257008851895891 <br>ATOMIC_SPECIES<br> Ti 47.86700 Ti.pz-mt_fhi.UPF<br> O 15.99940 O.pz-mt_fhi.UPF<br>ATOMIC_POSITIONS {crystal}<br>Ti 0.000000000000000 0.000000000000000 0.000000000000000 <br>Ti 0.750000000000000 0.250000000000000 0.500000000000000 <br> O 0.792000000000000 0.792000000000000 0.416000000000000 <br> O 0.542000000000000 0.042000000000000 0.916000000000000 <br> O 0.958000000000000 0.458000000000000 0.084000000000000 <br> O 0.208000000000000 0.208000000000000 0.584000000000000 <br>K_POINTS automatic <br>4 4 2 0 0 0 <br>is this file is correct? And can someone post here anatase primitive cell input file with ibrav=7.<br><br></div> Thanks in advance<br clear="all"><div><div><div><div><div><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div style="margin-left:40px;text-align:right"> With Regards,<br></div><div style="text-align:right">A.Suresh,<br></div></div><div style="text-align:right">Research Scholar,</div></div><div style="text-align:right">Madurai Kamaraj University,<br></div></div><div style="text-align:right">Madurai.<br></div></div></div></div></div></div>
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